3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H18N2O4S — CID 4087207

IUPAC3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NNC(=O)c2cccs2)C(C(=O)O)C1
InChIInChI=1S/C15H18N2O4S/c1-8-6-10(11(15(20)21)7-9(8)2)13(18)16-17-14(19)12-4-3-5-22-12/h3-5,10-11H,6-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyAIFMCKCBSLBLMX-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.96
Rot. Bonds3

About 3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid

3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 4087207) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID4087207
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NNC(=O)c2cccs2)C(C(=O)O)C1
InChIInChI=1S/C15H18N2O4S/c1-8-6-10(11(15(20)21)7-9(8)2)13(18)16-17-14(19)12-4-3-5-22-12/h3-5,10-11H,6-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyAIFMCKCBSLBLMX-UHFFFAOYSA-N
XLogP1.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 4087207) is 3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NNC(=O)c2cccs2)C(C(=O)O)C1.
What is the InChIKey of 3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is AIFMCKCBSLBLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-8-6-10(11(15(20)21)7-9(8)2)13(18)16-17-14(19)12-4-3-5-22-12/h3-5,10-11H,6-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-[(thiophene-2-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4087207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).